! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    1.4006472410  -1.8019192425  -0.5597192150
O    0.9177935193  -1.3936243664  -1.8679946993
O    1.5905234795  -3.2084850013  -0.2693001491
O    1.9874142399   0.9935504330  -3.7160976569
O    3.6128170238  -0.3609596439  -3.0115461915
O    1.1773539360  -1.8593262378   2.4375355599
O   -3.3985391274   0.6729709178  -1.0332840104
O   -5.1396092534   0.4792081482   3.2661421536
N    0.2760318689  -1.1411401040   0.4773583327
N   -0.8829686653  -0.9381922544   2.4741510091
N   -2.1281946677  -0.1226577914   0.6884341502
N   -3.0032451510  -0.2188656343   2.8746204368
C    2.9242652438  -0.9386523230  -0.1747419638
C    2.7676782704   0.5453023029  -0.2788174781
C    2.6620930525   1.2243412301  -1.4994267075
C    2.6674567021   1.2706242372   0.9033201948
C    2.4697511311   2.6032311588  -1.5058383088
C    2.4973763667   2.6461469610   0.8906559514
C    2.3997477925   3.3146888392  -0.3185880199
C    2.8101022941   0.5152409398  -2.8013283881
C    0.2575887704  -1.3570852605   1.8276745184
C   -2.0524719771  -0.4019872986   1.9784223428
C   -3.2763879512   0.3814447728   0.2478137497
C   -4.1436568055   0.2830954767   2.4226784539
C   -4.3522656639   0.6126212011   1.0878543540
C    2.0481269938   0.4138458091  -5.0187272731
C   -2.2989105852   0.4266548646  -1.9064773798
C   -4.9569731415   0.1386788726   4.6376016777
H    3.6622122439  -1.3538509608  -0.8616581583
H    3.2028274437  -1.2426023232   0.8337764326
H    2.7343239410   0.7500948104   1.8507161695
H   -0.5514393916  -0.6895806838   0.0618725153
H    2.3950034104   3.1360310324  -2.4441412597
H    2.4388936124   3.1898987223   1.8241855930
H    2.2684655094   4.3881621113  -0.3424253997
H   -0.8774929683  -1.0972125569   3.4732580448
H   -5.2873108998   1.0193695215   0.7311841469
H    1.8015703969  -0.6476845649  -4.9921983465
H    1.3049354554   0.9389454506  -5.6123892476
H    3.0301634171   0.5466705609  -5.4732069231
H   -2.0354508909  -0.6310602171  -1.9361503899
H   -2.6349551161   0.7310710415  -2.8942254052
H   -1.4256367323   1.0211303800  -1.6344171914
H   -5.9008799103   0.3689533906   5.1247219446
H   -4.7373103453  -0.9213805616   4.7650765826
H   -4.1634431911   0.7277382866   5.0974969469
*